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<dt>Revision</dt> <dd><a href="https://trac.macports.org/changeset/145312">145312</a></dd>
<dt>Author</dt> <dd>dstrubbe@macports.org</dd>
<dt>Date</dt> <dd>2016-01-31 07:52:57 -0800 (Sun, 31 Jan 2016)</dd>
</dl>
<h3>Log Message</h3>
<pre>atompaw: New port. Closes ticket #50474.</pre>
<h3>Added Paths</h3>
<ul>
<li>trunk/dports/science/atompaw/</li>
<li><a href="#trunkdportsscienceatompawPortfile">trunk/dports/science/atompaw/Portfile</a></li>
</ul>
</div>
<div id="patch">
<h3>Diff</h3>
<a id="trunkdportsscienceatompawPortfile"></a>
<div class="addfile"><h4>Added: trunk/dports/science/atompaw/Portfile (0 => 145312)</h4>
<pre class="diff"><span>
<span class="info">--- trunk/dports/science/atompaw/Portfile (rev 0)
+++ trunk/dports/science/atompaw/Portfile 2016-01-31 15:52:57 UTC (rev 145312)
</span><span class="lines">@@ -0,0 +1,91 @@
</span><ins>+# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4
+# $Id$
+
+PortSystem 1.0
+PortGroup compilers 1.0
+
+name atompaw
+version 4.0.0.12
+categories science
+platforms darwin
+license GPL-3
+maintainers gmail.com:cram5431 \
+ openmaintainer
+
+description Software for generating PAW atomic datasets to be used by first-principle simulation codes
+
+long_description ATOMPAW is a program to be used for the generation of atomic datasets \
+ needed by first-principles simulation software based on the \
+ "Projector Augmented-Wave" (PAW) approach, which computes \
+ the electronic structure of materials within the Density-Functional theory. \
+ ATOMPAW produces, for a given atomic species, a set of basis and projectors \
+ functions, as well as some additional atomic data stored in a PAW dataset \
+ (text file). PAW datasets can be written in a XML file (conforming to XML-PAW \
+ standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).
+
+master_sites http://users.wfu.edu/natalie/papers/pwpaw
+homepage ${master_sites}/man.html
+
+checksums rmd160 9afefbceb0c29560c8760874b79ed0b4a3fa7338 \
+ sha256 693826cc5211cef965a619446a031d2207db45c3a570f470b685cb8ad538c2d5
+
+compilers.choose fc
+compilers.setup require_fortran
+configure.optflags -O3
+if {[fortran_variant_name] eq "g95"} {
+ configure.fcflags-append -ffree-line-length-huge
+} else {
+ configure.fcflags-append -ffree-line-length-none
+}
+
+#apparently, parallel build does not work
+#not an issue; this is a small code
+use_parallel_build no
+
+default_variants +libxc
+
+if {![variant_isset accelerate] && ![variant_isset atlas] && ![variant_isset openblas]} {
+ default_variants-append +accelerate
+}
+
+variant accelerate conflicts atlas openblas description {Build with linear algebra from built-in Accelerate framework} {
+ depends_lib-append port:veclibfort
+ configure.args-append --with-linalg-libs=-lveclibfort
+}
+
+variant atlas conflicts accelerate openblas description {Build with linear algebra from ATLAS} {
+ depends_lib-append port:atlas
+ configure.args-append --with-linalg-libs=-lsatlas
+}
+
+variant openblas conflicts accelerate atlas description {Build with linear algebra from OpenBLAS} {
+ # allow OpenBLAS-devel too
+ depends_lib-append path:lib/libopenblas.dylib:OpenBLAS
+ require_active_variants path:lib/libopenblas.dylib:OpenBLAS lapack
+ configure.args-append --with-linalg-libs=-lopenblas
+}
+
+variant libxc description {Build with support for libXC exchange-correlation library} {
+ depends_lib-append port:libxc
+ compilers.enforce_fortran libxc
+ configure.args-append --enable-libxc --with-libxc-libs="-L${prefix}/lib -lxc"
+# style for libxc 2.2.x:
+# configure.args-append --with-libxc-libs="-L${prefix}/lib -lxc -lxcf90"
+ configure.args-append --with-libxc-incs="-I${prefix}/include"
+}
+
+#universal variant not allowed for libxc
+universal_variant no
+
+#there is no check yet that results are correct
+test.run yes
+test.cmd src/atompaw
+test.target < example/F/lda/F.input
+
+pre-configure {
+ configure.args-append FCCPP="${configure.cc} -E -ansi"
+}
+
+livecheck.type regex
+livecheck.url ${master_sites}
+livecheck.regex atompaw-(\[0-9.\]+).tar.gz
</ins><span class="cx">Property changes on: trunk/dports/science/atompaw/Portfile
</span><span class="cx">___________________________________________________________________
</span></span></pre></div>
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